CID 28584

3-(dipropylamino)-1,1-di(thien-3-yl)-1-butanol methiodide

Structural Information

Molecular Formula
C19H30NOS2
SMILES
CCC[N+](C)(CCC)C(C)CC(C1=CSC=C1)(C2=CSC=C2)O
InChI
InChI=1S/C19H30NOS2/c1-5-9-20(4,10-6-2)16(3)13-19(21,17-7-11-22-14-17)18-8-12-23-15-18/h7-8,11-12,14-16,21H,5-6,9-10,13H2,1-4H3/q+1
InChIKey
NNNMEDUMNRJPLK-UHFFFAOYSA-N
Compound name
[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.17688 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18416 185.6
[M+Na]+ 375.16610 191.1
[M-H]- 351.16960 192.2
[M+NH4]+ 370.21070 202.8
[M+K]+ 391.14004 181.2
[M+H-H2O]+ 335.17414 182.0
[M+HCOO]- 397.17508 197.5
[M+CH3COO]- 411.19073 206.7
[M+Na-2H]- 373.15155 186.6
[M]+ 352.17633 189.8
[M]- 352.17743 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.